10452
 OpenBabel05082101102D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.8660   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10452

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
26.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABgAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGAQAAAAAAACEQACAAAAAAAgAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dithiane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,4-dithiane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dithiane

>  <PUBCHEM_IUPAC_NAME>
1,4-dithiane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-dithiane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dithiane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2

>  <PUBCHEM_IUPAC_INCHIKEY>
LOZWAPSEEHRYPG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.3

>  <PUBCHEM_EXACT_MASS>
120.006743

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H8S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
120.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSCCS1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSCCS1

>  <PUBCHEM_CACTVS_TPSA>
50.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.006743

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
